Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane

C₉₁H₅₉Br₁₂N₁₂O₁₂+3 — CID 158130806

About Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane

Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane (PubChem CID 158130806) has the molecular formula C₉₁H₅₉Br₁₂N₁₂O₁₂+3 and a molecular weight of 2471.39 g/mol. Its IUPAC name is carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane.

Molecular Properties

• Compound Name: Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane
• PubChem CID: 158130806
• Molecular Formula: C₉₁H₅₉Br₁₂N₁₂O₁₂+3
• Molecular Weight: 2471.39 g/mol
• Exact Mass: 2458.46
• IUPAC Name: carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane
• SMILES: C.C.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2cccc[n+]2C)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.[CH3-]
• InChI: InChI=1S/C30H18Br4N4O4.2C29H15Br4N4O4.2CH4.CH3/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)26-28(40)18-12-16(32)14-20(34)24(18)38(26)30(42)22-8-4-6-10-36(22)2;2*1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20;;;/h3-14H,1-2H3;2*2-13H,1H3;2*1H4;1H3/q+2;2*+1;;;-1/b26-25+;2*25-24+
• InChIKey: SNTOWCZVENBPCQ-RAIHICNJSA-N
• XLogP: 20.81
• TPSA: 265.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2471.39
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?

The IUPAC name of Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane (CID 158130806) is carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane.

What is the SMILES notation for Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?

The canonical SMILES for Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane is C.C.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2cccc[n+]2C)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.C[n+]1ccccc1C(=O)N1/C(=C2\C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)C(=O)c2cc(Br)cc(Br)c21.[CH3-].

What is the InChIKey of Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?

The InChIKey is SNTOWCZVENBPCQ-RAIHICNJSA-N. The full InChI is InChI=1S/C30H18Br4N4O4.2C29H15Br4N4O4.2CH4.CH3/c1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)26-28(40)18-12-16(32)14-20(34)24(18)38(26)30(42)22-8-4-6-10-36(22)2;2*1-35-9-5-3-7-21(35)29(41)37-23-17(11-15(31)13-19(23)33)27(39)25(37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20;;;/h3-14H,1-2H3;2*2-13H,1H3;2*1H4;1H3/q+2;2*+1;;;-1/b26-25+;2*25-24+;;;.

What are the key properties of Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane?

Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane has a molecular weight of 2471.39 g/mol, XLogP of 20.81, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Carbanide;(2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(1-methylpyridin-1-ium-2-carbonyl)indol-3-one;bis((2E)-5,7-dibromo-2-[5,7-dibromo-1-(1-methylpyridin-1-ium-2-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one);methane is sourced from PubChem (CID 158130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158130806 — identifiers, structure, computed properties (public domain)

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